Nerol
precursor
Showing entry for Nerol
Identification
- PhytoHub ID
- PHUB000070
- Name
- Nerol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 154.253
- Monoisotopic Mass
- 154.1357652
- Chemical Formula
- C10H18O
- IUPAC Name
- (2Z)-3,7-dimethylocta-2,6-dien-1-ol
- InChI Key
- GLZPCOQZEFWAFX-YFHOEESVSA-N
- InChI Identifier
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-
- SMILES
CC(C)=CCC\C(C)=C/CO
- Structure
Structure for Nerol
Calculated Properties
- Solubility (ALOGPS)
- 1.37e+00 g/l
- LogS (ALOGPS)
- -2.05
- LogP (ALOGPS)
- 2.89
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 4
- Polar Surface Area
- 20.23
- Refractivity
- 51.1821
- Polarizability
- 19.273539837836147
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.2170474067293595
- pKa (strongest acidic)
- 16.330024218725743
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 29452
- ChEBI
- 17447
- PubChem
- 643820
- Chemistry Dashboard
- DTXSID3026728
- KNApSAcK
- C00000855
- MetaboLights
- MTBLC29452
- FooDB (Compounds)
- FDB014945
- PeakForestCompound
- 000063
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Monoterpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Monoterpenoids
- Direct Parent Name
- Acyclic monoterpenoids
- Alternative Parent Names
- ["Fatty alcohols", "Hydrocarbon derivatives", "Primary alcohols"]
- External Descriptor Annotations
- ["3,7-dimethylocta-2,6-dien-1-ol", "Acyclic monoterpenoids", "Linear monoterpenes"]
- Substituent Names
- ["Acyclic monoterpenoid", "Alcohol", "Aliphatic acyclic compound", "Fatty acyl", "Fatty alcohol", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Primary alcohol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| GC-MS | EI-B | positive | Not Available | View Spectrum | (27.0,14.6);(28.0,2.0);(29.0,13.8);(31.0,3.3);(39.0,21.6);(40.0,4.3);(41.0,96.4);(42.0,5.4);(43.0,6.9);(44.0,0.7);(50.0,0.8);(51.0,3.3);(52.0,1.4);(53.0,12.5);(54.0,1.6);(55.0,10.7);(56.0,3.3);(57.0,3.0);(59.0,2.0);(63.0,0.7);(65.0,2.8);(66.0,1.1);(67.0,13.8);(68.0,20.4);(69.0,99.99);(70.0,7.5);(71.0,7.5);(72.0,2.4);(77.0,4.3);(78.0,0.7);(79.0,5.4);(80.0,9.2);(81.0,6.2);(82.0,7.3);(83.0,13.9);(84.0,2.1);(91.0,4.1);(92.0,3.9);(93.0,21.0);(94.0,3.4);(95.0,2.6);(96.0,1.8);(97.0,4.3);(98.0,1.7);(105.0,1.6);(107.0,2.7);(109.0,1.5);(110.0,1.1);(111.0,4.6);(112.0,0.9);(121.0,8.0);(122.0,0.7);(123.0,5.0);(136.0,4.1);(139.0,2.3);(154.0,3.6) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (29.0,2.4);(41.0,40.4);(42.0,2.0);(43.0,0.36);(53.0,1.2);(55.0,5.0);(56.0,2.6);(57.0,0.25);(59.0,2.8);(67.0,8.3);(68.0,19.8);(69.0,99.99);(70.0,7.3);(71.0,7.2);(72.0,1.7);(77.0,0.22);(79.0,3.4);(80.0,13.1);(81.0,6.6);(82.0,0.14);(83.0,6.6);(84.0,18.1);(85.0,2.6);(91.0,0.19);(92.0,5.7);(93.0,28.3);(94.0,5.0);(95.0,0.31);(107.0,3.0);(109.0,1.8);(110.0,1.7);(111.0,0.7);(112.0,1.7);(121.0,11.0);(122.0,1.0);(123.0,0.7);(136.0,5.9);(139.0,4.0);(154.0,3.9) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (41.0,11.1);(43.0,2.3);(55.0,2.5);(56.0,0.23);(57.0,2.4);(59.0,5.1);(67.0,4.8);(68.0,2.28);(69.0,99.99);(70.0,7.9);(71.0,7.5);(72.0,0.35);(79.0,2.6);(80.0,26.7);(81.0,8.4);(82.0,0.21);(83.0,7.1);(84.0,33.1);(85.0,4.3);(91.0,0.11);(92.0,11.9);(93.0,47.8);(94.0,9.4);(107.0,0.49);(108.0,1.9);(109.0,3.1);(110.0,4.1);(111.0,1.56);(112.0,4.3);(121.0,19.5);(136.0,13.5);(137.0,0.19);(139.0,9.3);(154.0,8.4) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (40.0,4.3);(41.0,99.99);(42.0,6.2);(43.0,1.13);(44.0,1.4);(51.0,2.3);(53.0,9.1);(54.0,0.15);(55.0,10.6);(56.0,3.8);(57.0,2.9);(59.0,0.14);(65.0,1.8);(67.0,12.9);(68.0,13.6);(69.0,6.51);(70.0,5.7);(71.0,5.5);(77.0,2.5);(79.0,0.34);(80.0,6.2);(81.0,4.9);(82.0,2.3);(83.0,0.53);(84.0,9.0);(85.0,1.5);(91.0,2.7);(92.0,0.24);(93.0,12.4);(94.0,2.0);(95.0,2.3);(96.0,0.13);(97.0,2.5);(98.0,1.2);(107.0,1.4);(111.0,0.27);(121.0,3.6);(123.0,2.7);(136.0,1.0);(139.0,1.4) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (18.0,1.12);(27.0,13.72);(28.0,2.09);(29.0,13.12);(31.0,4.14);(39.0,21.58);(40.0,4.25);(41.0,82.45);(42.0,5.35);(43.0,7.97);(51.0,3.36);(52.0,1.54);(53.0,13.17);(54.0,1.6);(55.0,9.44);(56.0,2.98);(57.0,3.23);(59.0,1.2);(65.0,2.08);(67.0,11.75);(68.0,19.53);(69.0,99.99);(70.0,7.58);(71.0,7.22);(77.0,3.42);(79.0,4.08);(80.0,8.36);(81.0,4.74);(82.0,1.26);(83.0,7.67);(84.0,13.43);(85.0,1.83);(91.0,3.2);(92.0,3.33);(93.0,19.27);(94.0,2.53);(95.0,1.83);(96.0,1.31);(97.0,4.73);(98.0,1.29);(107.0,1.9);(111.0,4.56);(121.0,6.71);(123.0,5.21);(136.0,2.79);(139.0,1.77);(154.0,2.95) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (27.0,14.6);(28.0,2.0);(29.0,13.8);(31.0,3.3);(39.0,21.6);(40.0,4.3);(41.0,96.4);(42.0,5.4);(43.0,6.9);(44.0,0.7);(50.0,0.8);(51.0,3.3);(52.0,1.4);(53.0,12.5);(54.0,1.6);(55.0,10.7);(56.0,3.3);(57.0,3.0);(59.0,2.0);(63.0,0.7);(65.0,2.8);(66.0,1.1);(67.0,13.8);(68.0,20.4);(69.0,99.99);(70.0,7.5);(71.0,7.5);(72.0,2.4);(77.0,4.3);(78.0,0.7);(79.0,5.4);(80.0,9.2);(81.0,6.2);(82.0,7.3);(83.0,13.9);(84.0,2.1);(91.0,4.1);(92.0,3.9);(93.0,21.0);(94.0,3.4);(95.0,2.6);(96.0,1.8);(97.0,4.3);(98.0,1.7);(105.0,1.6);(107.0,2.7);(109.0,1.5);(110.0,1.1);(111.0,4.6);(112.0,0.9);(121.0,8.0);(122.0,0.7);(123.0,5.0);(136.0,4.1);(139.0,2.3);(154.0,3.6) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (29.0,2.4);(41.0,40.4);(42.0,2.0);(43.0,0.36);(53.0,1.2);(55.0,5.0);(56.0,2.6);(57.0,0.25);(59.0,2.8);(67.0,8.3);(68.0,19.8);(69.0,99.99);(70.0,7.3);(71.0,7.2);(72.0,1.7);(77.0,0.22);(79.0,3.4);(80.0,13.1);(81.0,6.6);(82.0,0.14);(83.0,6.6);(84.0,18.1);(85.0,2.6);(91.0,0.19);(92.0,5.7);(93.0,28.3);(94.0,5.0);(95.0,0.31);(107.0,3.0);(109.0,1.8);(110.0,1.7);(111.0,0.7);(112.0,1.7);(121.0,11.0);(122.0,1.0);(123.0,0.7);(136.0,5.9);(139.0,4.0);(154.0,3.9) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (41.0,11.1);(43.0,2.3);(55.0,2.5);(56.0,0.23);(57.0,2.4);(59.0,5.1);(67.0,4.8);(68.0,2.28);(69.0,99.99);(70.0,7.9);(71.0,7.5);(72.0,0.35);(79.0,2.6);(80.0,26.7);(81.0,8.4);(82.0,0.21);(83.0,7.1);(84.0,33.1);(85.0,4.3);(91.0,0.11);(92.0,11.9);(93.0,47.8);(94.0,9.4);(107.0,0.49);(108.0,1.9);(109.0,3.1);(110.0,4.1);(111.0,1.56);(112.0,4.3);(121.0,19.5);(136.0,13.5);(137.0,0.19);(139.0,9.3);(154.0,8.4) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (40.0,4.3);(41.0,99.99);(42.0,6.2);(43.0,1.13);(44.0,1.4);(51.0,2.3);(53.0,9.1);(54.0,0.15);(55.0,10.6);(56.0,3.8);(57.0,2.9);(59.0,0.14);(65.0,1.8);(67.0,12.9);(68.0,13.6);(69.0,6.51);(70.0,5.7);(71.0,5.5);(77.0,2.5);(79.0,0.34);(80.0,6.2);(81.0,4.9);(82.0,2.3);(83.0,0.53);(84.0,9.0);(85.0,1.5);(91.0,2.7);(92.0,0.24);(93.0,12.4);(94.0,2.0);(95.0,2.3);(96.0,0.13);(97.0,2.5);(98.0,1.2);(107.0,1.4);(111.0,0.27);(121.0,3.6);(123.0,2.7);(136.0,1.0);(139.0,1.4) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (18.0,1.12);(27.0,13.72);(28.0,2.09);(29.0,13.12);(31.0,4.14);(39.0,21.58);(40.0,4.25);(41.0,82.45);(42.0,5.35);(43.0,7.97);(51.0,3.36);(52.0,1.54);(53.0,13.17);(54.0,1.6);(55.0,9.44);(56.0,2.98);(57.0,3.23);(59.0,1.2);(65.0,2.08);(67.0,11.75);(68.0,19.53);(69.0,99.99);(70.0,7.58);(71.0,7.22);(77.0,3.42);(79.0,4.08);(80.0,8.36);(81.0,4.74);(82.0,1.26);(83.0,7.67);(84.0,13.43);(85.0,1.83);(91.0,3.2);(92.0,3.33);(93.0,19.27);(94.0,2.53);(95.0,1.83);(96.0,1.31);(97.0,4.73);(98.0,1.29);(107.0,1.9);(111.0,4.56);(121.0,6.71);(123.0,5.21);(136.0,2.79);(139.0,1.77);(154.0,2.95) | |
| GC-MS | GC-EI-Q | Positive | Not Available | View Spectrum | (40.1,0.8771929825);(41.1,17.76315789);(42.1,1.096491228);(43.1,1.973684211);(51.1,0.8771929825);(52.1,0.4385964912);(53.1,3.289473684);(54.1,0.4385964912);(55.1,2.412280702);(56.1,0.6578947368);(57.1,0.8771929825);(59.1,0.4385964912);(65.1,0.8771929825);(66.1,0.4385964912);(67.1,4.166666667);(68.1,4.605263158);(69.1,21.92982456);(70.1,1.973684211);(71.1,1.754385965);(77.1,1.315789474);(79.1,1.535087719);(80.1,2.412280702);(81.1,1.315789474);(82.1,0.4385964912);(83.1,2.192982456);(84.1,3.50877193);(85.1,0.6578947368);(91.1,1.315789474);(92.1,1.096491228);(93.1,5.701754386);(94.1,0.8771929825);(95.1,0.6578947368);(96.1,0.4385964912);(97.1,1.096491228);(98.1,0.4385964912);(105.1,0.4385964912);(107.1,0.6578947368);(111.1,1.315789474);(121.1,2.192982456);(123.1,1.535087719);(136.1,0.6578947368);(139.1,0.8771929825);(154.1,0.4385964912) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (31.01783932,1.447804701);(39.02292522,3.412688236);(41.03857442,8.176594046);(43.01783932,2.115063866);(43.05422362,3.805881526);(45.03348852,1.495808276);(53.03857442,2.422614159);(55.05422362,3.610170743);(67.05422362,8.245998104);(69.03348852,3.003603253);(69.06987282,12.03139171);(70.04131312,1.535972262);(71.04913772,2.973551991);(72.05696232,1.20361457);(81.06987282,1.75598202);(83.04913772,2.421893915);(83.08552202,2.152215208);(84.05696232,1.502730188);(85.06478692,9.853762865);(109.1011712,5.653455247);(111.0804361,1.285287314);(111.1168204,2.412594516);(113.0960853,1.27104944);(123.1168204,2.127344634);(124.124645,1.425968768);(125.1324696,1.732579732);(136.124645,1.944939938);(137.1324696,2.525880081);(138.1039099,1.824795809);(139.1117345,3.239925743);(154.1352083,1.388837138) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (41.03857442,1.98931973);(43.05422362,1.171336228);(53.03857442,0.8378050397);(55.05422362,2.038707569);(59.03115062,1.071148973);(67.05422362,3.63540867);(68.06204822,0.8104443706);(69.06987282,4.0817679);(71.03115062,1.281302451);(73.04679982,6.910978058);(74.05462442,0.7606604135);(75.02606472,2.258891415);(75.06244902,1.343972273);(89.04171392,4.818299763);(91.05736312,1.722233501);(103.0573631,1.42235198);(109.1011712,1.894509703);(111.1168204,0.9939560235);(115.0573631,1.718342608);(117.0730123,1.612075657);(123.1168204,1.248277713);(137.1324696,2.682136542);(141.0730123,1.788618511);(143.0886615,1.912950572);(153.1273837,0.871454331);(155.0886615,1.349604948);(157.1043107,1.747878416);(185.1356091,0.8718839727);(210.1434337,1.141443195);(211.1512583,6.207735879);(212.153653,1.171938001) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (27.02292522,1.053494278);(31.01783932,1.088043712);(41.03857442,7.297210441);(43.01783932,1.577916825);(43.05422362,1.480497543);(45.03348852,1.110727795);(53.03857442,2.424967936);(55.05422362,2.862520175);(67.05422362,6.036933953);(69.03348852,2.126646499);(69.06987282,5.028924332);(70.04131312,1.087517145);(71.04913772,2.44493637);(81.06987282,1.243291041);(83.04913772,1.890865079);(83.08552202,1.523836723);(84.05696232,1.0639807);(85.06478692,6.976777069);(109.1011712,4.085588217);(111.0804361,0.9100242398);(111.1168204,1.708193543);(113.0960853,0.899943373);(122.1089958,0.986032708);(123.1168204,1.938476121);(124.124645,1.009631177);(125.1324696,1.226721478);(136.124645,1.377079249);(137.1324696,1.78840332);(138.1039099,1.292013389);(139.1117345,2.426662626);(154.1352083,0.9833408037) | |
| LC-MS/MS | Quattro_QQQ | Positive | low | View Spectrum | (79.02,9.600862993);(81.06,100.0);(95.04,22.2761610273);(109.08,7.8748653808);(111.12,6.0409925892);(137.16,53.5598726125);(155.16,31.8230876928) | |
| LC-MS/MS | Quattro_QQQ | Positive | med | View Spectrum | (67.02,4.2452028808);(77.04,3.1244693543);(79.02,17.5411786093);(81.06,100.0);(95.04,39.3360513245);(109.08,8.0276787583);(137.16,16.1657336589);(155.16,3.6381389735) | |
| LC-MS/MS | Quattro_QQQ | Positive | high | View Spectrum | (67.02,12.5200797859);(77.04,12.189361548);(79.02,52.7355197187);(81.06,100.0);(93.06,6.8789574498);(95.1,25.1157541987) | |
| LC-MS/MS | EI-B (HITACHI RMU-6M) | Positive | Not Available | View Spectrum | (27.0,0.1461461461);(28.0,0.02002002);(29.0,0.1381381381);(31.0,0.033033033);(39.0,0.2162162162);(40.0,0.043043043);(41.0,0.964964965);(42.0,0.0540540541);(43.0,0.0690690691);(44.0,0.007007007);(50.0,0.008008008);(51.0,0.033033033);(52.0,0.014014014);(53.0,0.1251251251);(54.0,0.016016016);(55.0,0.1071071071);(56.0,0.033033033);(57.0,0.03003003);(59.0,0.02002002);(63.0,0.007007007);(65.0,0.028028028);(66.0,0.011011011);(67.0,0.1381381381);(68.0,0.2042042042);(69.0,1.0);(70.0,0.0750750751);(71.0,0.0750750751);(72.0,0.024024024);(77.0,0.043043043);(78.0,0.007007007);(79.0,0.0540540541);(80.0,0.0920920921);(81.0,0.0620620621);(82.0,0.0730730731);(83.0,0.1391391391);(84.0,0.021021021);(91.0,0.041041041);(92.0,0.039039039);(93.0,0.2102102102);(94.0,0.034034034);(95.0,0.026026026);(96.0,0.018018018);(97.0,0.043043043);(98.0,0.017017017);(105.0,0.016016016);(107.0,0.027027027);(109.0,0.015015015);(110.0,0.011011011);(111.0,0.046046046);(112.0,0.009009009);(121.0,0.0800800801);(122.0,0.007007007);(123.0,0.0500500501);(136.0,0.041041041);(139.0,0.023023023);(154.0,0.036036036) | |
| LC-MS/MS | EI-B (HITACHI RMU-6M) | Positive | Not Available | View Spectrum | (29.0,0.024024024);(41.0,0.4044044044);(42.0,0.02002002);(43.0,0.004004004);(53.0,0.012012012);(55.0,0.0500500501);(56.0,0.026026026);(57.0,0.003003003);(59.0,0.028028028);(67.0,0.0830830831);(68.0,0.1981981982);(69.0,1.0);(70.0,0.0730730731);(71.0,0.0720720721);(72.0,0.017017017);(77.0,0.002002002);(79.0,0.034034034);(80.0,0.1311311311);(81.0,0.0660660661);(82.0,0.001001001);(83.0,0.0660660661);(84.0,0.1811811812);(85.0,0.026026026);(91.0,0.002002002);(92.0,0.0570570571);(93.0,0.2832832833);(94.0,0.0500500501);(95.0,0.003003003);(107.0,0.03003003);(109.0,0.018018018);(110.0,0.017017017);(111.0,0.007007007);(112.0,0.017017017);(121.0,0.1101101101);(122.0,0.01001001);(123.0,0.007007007);(136.0,0.0590590591);(139.0,0.04004004);(154.0,0.039039039) | |
| LC-MS/MS | EI-B (HITACHI RMU-6M) | Positive | Not Available | View Spectrum | (41.0,0.1111111111);(43.0,0.023023023);(55.0,0.025025025);(56.0,0.002002002);(57.0,0.024024024);(59.0,0.0510510511);(67.0,0.048048048);(68.0,0.023023023);(69.0,1.0);(70.0,0.0790790791);(71.0,0.0750750751);(72.0,0.004004004);(79.0,0.026026026);(80.0,0.2672672673);(81.0,0.0840840841);(82.0,0.002002002);(83.0,0.0710710711);(84.0,0.3313313313);(85.0,0.043043043);(91.0,0.001001001);(92.0,0.1191191191);(93.0,0.4784784785);(94.0,0.0940940941);(107.0,0.005005005);(108.0,0.019019019);(109.0,0.031031031);(110.0,0.041041041);(111.0,0.016016016);(112.0,0.043043043);(121.0,0.1951951952);(136.0,0.1351351351);(137.0,0.002002002);(139.0,0.0930930931);(154.0,0.0840840841) | |
| LC-MS/MS | EI-B (SHIMADZU QP-1000) | Positive | Not Available | View Spectrum | (40.0,0.043043043);(41.0,1.0);(42.0,0.0620620621);(43.0,0.011011011);(44.0,0.014014014);(51.0,0.023023023);(53.0,0.0910910911);(54.0,0.002002002);(55.0,0.1061061061);(56.0,0.038038038);(57.0,0.029029029);(59.0,0.001001001);(65.0,0.018018018);(67.0,0.1291291291);(68.0,0.1361361361);(69.0,0.0650650651);(70.0,0.0570570571);(71.0,0.0550550551);(77.0,0.025025025);(79.0,0.003003003);(80.0,0.0620620621);(81.0,0.049049049);(82.0,0.023023023);(83.0,0.005005005);(84.0,0.0900900901);(85.0,0.015015015);(91.0,0.027027027);(92.0,0.002002002);(93.0,0.1241241241);(94.0,0.02002002);(95.0,0.023023023);(96.0,0.001001001);(97.0,0.025025025);(98.0,0.012012012);(107.0,0.014014014);(111.0,0.003003003);(121.0,0.036036036);(123.0,0.027027027);(136.0,0.01001001);(139.0,0.014014014) | |
| LC-MS/MS | EI-B (HITACHI M-80B) | Positive | Not Available | View Spectrum | (18.0,0.011011011);(27.0,0.1371371371);(28.0,0.021021021);(29.0,0.1311311311);(31.0,0.041041041);(39.0,0.2162162162);(40.0,0.043043043);(41.0,0.8258258258);(42.0,0.0540540541);(43.0,0.0800800801);(51.0,0.034034034);(52.0,0.015015015);(53.0,0.1321321321);(54.0,0.016016016);(55.0,0.0940940941);(56.0,0.03003003);(57.0,0.032032032);(59.0,0.012012012);(65.0,0.021021021);(67.0,0.1181181181);(68.0,0.1951951952);(69.0,1.0);(70.0,0.0760760761);(71.0,0.0720720721);(77.0,0.034034034);(79.0,0.041041041);(80.0,0.0840840841);(81.0,0.047047047);(82.0,0.013013013);(83.0,0.0770770771);(84.0,0.1341341341);(85.0,0.018018018);(91.0,0.032032032);(92.0,0.033033033);(93.0,0.1931931932);(94.0,0.025025025);(95.0,0.018018018);(96.0,0.013013013);(97.0,0.047047047);(98.0,0.013013013);(107.0,0.019019019);(111.0,0.046046046);(121.0,0.0670670671);(123.0,0.0520520521);(136.0,0.028028028);(139.0,0.018018018);(154.0,0.03003003) | |
| LC-MS/MS | n/a | negative | low | View Spectrum | (89.2,4.14);(91.1,3.79);(105.1,89.86);(107.2,2.2) | |
| LC-MS/MS | LC-ESI-QFT | Negative | medium | View Spectrum | (50.509389,0.00029624);(50.543166,0.00026786);(51.003915,0.00033127);(51.581157,0.00025971);(51.9607,0.00027058);(52.143641,0.00028681);(52.779172,0.00037195);(53.235688,0.0002563);(53.583743,0.00024827);(54.391279,0.00027649);(55.017496,0.00482277);(55.087664,0.00027016);(55.284703,0.0002623);(57.033137,0.01861546);(57.293121,0.00031386);(57.419028,0.00025144);(57.424157,0.00025914);(59.01244,0.02071159);(60.196391,0.00024738);(60.277227,0.0002976);(61.085657,0.00032301);(61.496836,0.00023581);(62.020582,0.00025948);(63.349253,0.00027406);(63.637,0.00027103);(64.358738,0.00027582);(64.52791,0.00023691);(64.567979,0.00021951);(65.038238,0.00264123);(65.220009,0.00024805);(65.657895,0.00024454);(66.049791,0.00023568);(66.384879,0.00027788);(67.01747,0.00310104);(67.149566,0.00025325);(68.996749,0.01323219);(69.033168,0.00766119);(69.684059,0.00023805);(71.012397,0.01102968);(71.048836,0.00384779);(72.707781,0.00024655);(72.991718,0.00104534);(73.028107,0.09160188);(73.501088,0.00026468);(73.889121,0.0002857);(74.871521,0.00022836);(75.698157,0.0002885);(75.731018,0.00023139);(75.838683,0.00026901);(76.441224,0.00026405);(76.540568,0.0002766);(77.157774,0.00030628);(77.684734,0.00027938);(78.632111,0.00024821);(78.859386,0.00023325);(78.957608,0.00413957);(78.984609,0.00156046);(79.053869,0.00653989);(79.814658,0.00026126);(79.955935,0.01002367);(80.025299,0.00394651);(80.578553,0.00026494);(80.963782,0.02981193);(81.0332,0.02613679);(81.069573,0.00832386);(81.125288,0.00031135);(81.48468,0.00024196);(81.745833,0.00030972);(82.446499,0.00030274);(82.813817,0.00027178);(82.959552,0.00045211);(83.012417,0.00607719);(83.048843,0.05189454);(83.52984,0.0002817);(84.020373,0.00029617);(84.052285,0.00026704);(84.428558,0.00026709);(84.697468,0.00026834);(84.75478,0.00029073);(85.025469,0.00177202);(85.028113,0.07135439);(85.417319,0.00024795);(86.097307,0.00027469);(87.150938,0.00030319);(87.864623,0.00025152);(87.959267,0.00025397);(88.322592,0.00026868);(89.022948,0.00127609);(89.550069,0.00029954);(90.633597,0.00028711);(90.66266,0.00031475);(91.502804,0.00027438);(92.049259,0.00037191);(93.033204,0.01877171);(93.069532,0.01020584);(93.107778,0.00026539);(94.979445,0.04258699);(95.012473,0.00509931);(95.048844,0.04616476);(95.153195,0.00025844);(95.250358,0.00024447);(95.546584,0.00025762);(96.020347,0.0020464);(96.244204,0.0003007);(96.958742,0.02080475);(96.975617,0.00032097);(96.991678,0.00738726);(97.028041,0.00753891);(97.06445,0.01338474);(97.843997,0.00028858);(97.999548,0.001691);(98.035931,0.00072004);(99.01881,0.00026385);(99.043688,0.00030731);(100.828033,0.00027815);(102.266976,0.00027696);(102.273597,0.00027869);(104.857601,0.00025909);(106.91695,0.0006021);(107.048849,0.00340352);(107.840029,0.00026903);(108.02032,0.00455209);(108.044204,0.00267506);(108.052315,0.00031689);(109.004486,0.0005297);(109.028166,0.06753105);(109.064584,0.05303358);(109.895935,0.00090946);(109.999585,0.00490571);(110.031591,0.00115128);(110.035814,0.00157617);(110.043288,0.00025028);(110.067873,0.00090585);(111.007358,0.00745739);(111.019225,0.01133438);(111.040083,0.00183379);(111.043803,0.08427263);(111.080211,0.0475236);(112.015438,0.00030986);(113.022943,0.00065214);(113.059523,0.01363833);(116.430327,0.00024823);(118.697453,0.00026468);(120.958825,0.00193133);(122.035936,0.00289574);(122.213258,0.00031);(122.905584,0.02346246);(122.974475,0.00810216);(122.98325,0.00030348);(123.00758,0.00450008);(123.043957,0.00134624);(123.080151,0.00211506);(124.015196,0.00030947);(124.893017,0.00043928);(124.986705,0.0006298);(124.999661,0.0011269);(125.023082,0.01172105);(125.059538,0.00588888);(125.09588,0.01207143);(125.890872,0.00073519);(127.038818,0.00148466);(127.074954,0.00066165);(128.224696,0.00023805);(129.090652,0.0010152);(130.32597,0.00026985);(133.217242,0.00029168);(134.974367,0.000671);(134.992722,0.00126609);(135.043948,0.00305556);(135.080359,0.0116535);(136.015304,0.01537683);(136.686489,0.0003291);(137.018598,0.0350045);(137.05961,0.01379663);(137.095986,0.04636366);(137.994692,0.00217458);(138.020056,0.00026126);(138.030995,0.02010524);(138.067385,0.01910759);(138.663805,0.00030939);(139.038922,0.02558068);(142.471632,0.00025742);(142.975988,0.00027659);(143.29915,0.00031434);(143.981849,0.00028474);(146.931407,0.00028628);(149.365188,0.00028947);(150.910698,0.00026183);(150.941625,0.00029917);(150.987541,0.01525007);(151.038435,0.00058363);(151.075218,0.00921602);(151.111582,0.0038431);(151.98668,0.0276911);(152.000934,0.0170554);(152.009236,0.00088685);(152.034142,0.05953188);(152.041888,0.00821756);(152.070469,0.00120643);(152.078595,0.00257723);(152.96694,0.05726245);(152.984865,0.03736201);(152.993477,0.00794027);(153.002657,0.00083029);(153.017715,0.05399852);(153.029594,0.00580208);(153.037014,0.00274706);(153.054569,0.03949741);(153.090929,0.18820337);(153.127223,0.00337739);(153.467972,0.00026703);(153.966522,0.01568518);(153.998127,0.00040565);(154.01339,0.00966435);(154.020648,0.00100254);(154.0498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| |
| LC-MS/MS | LC-ESI-QFT | Positive | medium | View Spectrum | (50.215265,0.00010234);(50.61988,0.00016755);(50.645484,0.00008323);(51.023318,0.00014677);(51.086084,0.00014766);(52.018488,0.0006172);(52.723637,0.00016763);(53.002494,0.04221281);(53.003977,0.0000886);(53.038874,0.00976264);(53.996406,0.00008377);(53.997723,0.00945303);(53.99907,0.00010871);(54.00584,0.00628725);(54.010334,0.00037503);(54.042223,0.00018045);(54.708696,0.00008304);(55.018117,0.00696951);(55.054498,0.09487584);(55.329415,0.00008259);(55.372759,0.00017065);(55.747226,0.0000947);(56.057834,0.00976539);(56.155059,0.00017416);(56.965059,0.00116594);(57.03376,0.01319815);(57.070118,0.03064765);(57.43884,0.00010908);(58.037023,0.00021855);(58.065368,0.0130253);(58.073448,0.00237856);(58.26555,0.00008915);(58.30759,0.0000994);(58.988046,0.00032708);(59.049351,0.09488713);(59.093568,0.00014924);(59.56679,0.00014297);(59.86345,0.00012005);(60.052688,0.00794);(60.291562,0.00012373);(60.407337,0.0001428);(60.580356,0.00008799);(61.010817,0.00910122);(61.381483,0.00018009);(61.760855,0.00008787);(61.802832,0.0001556);(61.858085,0.00019418);(62.018647,0.00450075);(62.198936,0.00018013);(62.990136,0.00057133);(63.019144,0.00016691);(63.595777,0.00013497);(63.917116,0.00018357);(63.997849,0.01517039);(65.038691,0.00239513);(65.623626,0.00008178);(66.079877,0.00009059);(66.13238,0.00013812);(67.054316,0.04430658);(67.371505,0.00010201);(67.989352,0.00214822);(67.993259,0.00302912);(68.057658,0.00444659);(68.43498,0.00011124);(68.85796,0.00016264);(68.990923,0.00057172);(69.033539,0.012051);(69.069926,0.17359491);(69.19794,0.0001112);(69.48665,0.00012616);(70.07328,0.01920385);(70.484506,0.0001256);(71.049162,0.53270083);(71.085496,0.00129127);(71.376725,0.00015072);(71.535453,0.0001442);(72.050279,0.00066334);(72.052507,0.07102845);(72.080659,0.00013911);(73.053403,0.00272133);(73.064798,0.27858559);(73.97542,0.0001057);(74.068126,0.03300435);(74.096346,0.00009483);(75.069005,0.00047455);(75.690497,0.0001438);(76.725557,0.00019688);(76.927919,0.00070945);(76.998158,0.01078894);(77.035852,0.00008973);(77.038622,0.00158893);(77.168873,0.00011239);(77.500081,0.00075343);(77.824533,0.00013812);(77.996289,0.00370595);(78.008717,0.00104257);(78.013471,0.00011599);(78.046424,0.00010096);(78.257835,0.00020363);(78.38038,0.00011697);(78.496516,0.00009373);(78.994851,0.00043764);(79.021188,0.6936876);(79.054219,0.13445207);(80.057517,0.02170269);(80.215615,0.00012087);(81.069876,1.0);(82.073201,0.18186533);(83.049117,0.02932372);(83.07659,0.00445088);(83.085506,0.02857866);(84.052423,0.00178761);(84.080583,0.00028503);(84.088842,0.00334618);(84.618859,0.00010398);(84.707436,0.00009345);(84.778157,0.00009987);(85.028503,0.00009627);(85.064759,0.02377946);(86.003532,0.01643459);(86.068118,0.00129571);(86.50541,0.0005455);(87.001467,0.00489503);(87.080508,0.00360314);(88.000007,0.00063986);(88.490517,0.00008335);(88.831189,0.00018744);(90.483002,0.00461757);(90.976801,0.00009445);(90.984774,0.00040952);(91.054189,0.03297518);(91.057296,0.00073249);(91.480893,0.00478682);(92.057553,0.00536962);(92.479351,0.00015491);(92.680402,0.00020278);(92.974265,0.00013415);(93.069856,0.46917547);(94.073215,0.10273819);(94.075929,0.0023517);(94.464615,0.00017295);(95.008867,0.00452216);(95.049171,0.01646553);(95.076516,0.00132204);(95.085506,0.12916648);(96.006637,0.00015903);(96.052492,0.00079242);(96.081064,0.00014345);(96.088828,0.02561329);(97.064812,0.12340701);(97.101112,0.00666042);(97.216636,0.00014239);(97.994554,0.01282534);(98.068156,0.02076755);(98.096423,0.00580598);(98.496537,0.0039748);(98.984216,0.00281651);(98.992467,0.01476633);(99.044075,0.0013357);(99.068509,0.00009694);(99.080415,0.01463573);(99.488196,0.03368964);(99.50821,0.00008948);(99.982165,0.00026196);(99.990331,0.00930679);(100.486157,0.03432833);(100.489925,0.00086702);(101.484635,0.00825504);(101.488117,0.00016389);(101.979423,0.00016216);(102.482663,0.00015776);(105.044676,0.00310122);(105.069861,0.01005314);(106.07335,0.0006645);(106.496245,0.00013382);(106.999915,0.12296615);(107.085496,0.40114015);(107.494905,0.00010829);(107.501849,0.05154909);(107.997819,0.14330946);(108.001591,0.00611903);(108.077546,0.0002256);(108.088814,0.10089654);(108.493412,0.09211741);(108.499303,0.00480539);(108.988019,0.00073286);(108.996221,0.04732556);(109.064699,0.00784004);(109.092253,0.00396335);(109.101168,0.1299789);(109.491403,0.09673096);(109.49535,0.00459095);(109.993952,0.00169124);(110.071325,0.00646373);(110.096686,0.00009122);(110.104417,0.02835454);(110.36941,0.00020648);(110.489837,0.02272002);(110.908543,0.00016672);(110.995017,0.00083332);(111.044061,0.00010271);(111.080381,0.06835919);(111.107761,0.00036251);(111.116777,0.01916379);(111.487835,0.00048391);(111.993945,0.00010552);(112.08374,0.01076164);(112.120383,0.00025025);(112.488581,0.00014121);(112.67738,0.00011324);(113.059778,0.00038626);(113.09599,0.00071862);(113.482865,0.00012824);(114.007757,0.00277826);(114.509722,0.00059156);(114.985997,0.00069503);(115.005709,0.00313973);(115.501291,0.0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| |
| LC-MS/MS | LC-ESI-QFT | Positive | high | View Spectrum | (51.194446,0.00014666);(52.018531,0.00009314);(52.493058,0.00008688);(52.586371,0.00017567);(52.671282,0.00018984);(53.0025,0.05256368);(53.038872,0.01850338);(53.383009,0.00018501);(53.997714,0.01106745);(54.005795,0.00801318);(54.042199,0.00070525);(54.157511,0.00018489);(55.00103,0.00028801);(55.018111,0.01020082);(55.05449,0.14878341);(55.332241,0.00010599);(56.057823,0.01718418);(56.20753,0.00017286);(56.305274,0.00009);(56.853,0.00009255);(56.965018,0.00604501);(57.033753,0.01257447);(57.070122,0.03105651);(57.266154,0.00021194);(57.291881,0.00017747);(57.36472,0.000177);(58.037179,0.00010793);(58.065359,0.01490892);(58.073472,0.00338509);(58.988177,0.00045323);(59.049353,0.08559641);(59.465142,0.00011341);(59.923147,0.00025469);(59.930408,0.00036679);(59.986014,0.00020715);(60.052699,0.00649783);(61.01083,0.01650825);(61.21927,0.0000992);(61.741271,0.00007848);(62.01865,0.00648162);(62.437626,0.00008638);(62.584163,0.00016571);(62.990073,0.00077757);(63.068644,0.00009434);(63.568514,0.0000999);(63.963916,0.00019161);(63.99785,0.0288951);(64.162565,0.00009503);(65.038674,0.00659284);(65.493722,0.00028349);(66.046445,0.00127737);(66.171651,0.00008491);(67.054304,0.06970255);(67.989355,0.00229733);(67.993221,0.00266445);(68.055735,0.00015062);(68.057638,0.00756653);(68.370662,0.00021051);(68.845638,0.00012034);(68.997082,0.00010392);(69.031581,0.00020035);(69.033571,0.01171219);(69.069929,0.17014143);(69.116102,0.00020419);(69.486724,0.00111416);(70.073253,0.01701267);(70.631903,0.00019266);(71.049164,0.31684586);(71.085499,0.00035925);(71.486059,0.00009192);(71.535719,0.00019611);(72.052498,0.04167171);(72.684724,0.00008416);(72.796217,0.00010713);(73.053467,0.001129);(73.064795,0.25507994);(73.076101,0.00063789);(74.068125,0.02990161);(74.070446,0.00055634);(74.439393,0.00009542);(75.035228,0.00011006);(76.927843,0.00034461);(76.998206,0.02429786);(77.038606,0.00123662);(77.500003,0.00140609);(77.99619,0.00760847);(78.008637,0.00150698);(78.013449,0.00012867);(78.145755,0.00021467);(78.318917,0.00008988);(78.491895,0.00120618);(78.994743,0.00119718);(79.01688,0.00032608);(79.021182,0.68757347);(79.054202,0.20515318);(79.058014,0.00013653);(79.205456,0.00018024);(79.489478,0.00013744);(79.887135,0.00021607);(80.057522,0.03251622);(80.584662,0.00016047);(81.016952,0.00032696);(81.069863,1.0);(82.073191,0.18031301);(83.049103,0.0325305);(83.076566,0.00385072);(83.085478,0.0250186);(84.052429,0.00176347);(84.06967,0.00009075);(84.088847,0.00272857);(85.028454,0.00010044);(85.064755,0.02315079);(86.003512,0.07433123);(86.068093,0.00117908);(86.502749,0.00128747);(86.505357,0.00741022);(86.944993,0.0001176);(87.001465,0.02546365);(87.005817,0.00049879);(87.080445,0.0028665);(87.497394,0.00033155);(87.797038,0.00021302);(87.99752,0.00019309);(88.000009,0.01119997);(90.482917,0.00522214);(90.977079,0.00011728);(90.984751,0.0001869);(91.054189,0.05911604);(91.478276,0.00009011);(91.480891,0.0050958);(91.976476,0.00027801);(92.057475,0.01071747);(92.479026,0.0002248);(93.011326,0.00168587);(93.053959,0.00018979);(93.069861,0.36453386);(93.973264,0.00019614);(94.009336,0.00014025);(94.065619,0.00011747);(94.073203,0.0809608);(94.076862,0.00119638);(95.008817,0.02259892);(95.049132,0.02461494);(95.060145,0.00022069);(95.076569,0.0005833);(95.085499,0.09448587);(95.088802,0.00050276);(95.510602,0.00111333);(96.006711,0.00787879);(96.052446,0.00132039);(96.080636,0.00092027);(96.085326,0.00026675);(96.088832,0.01937806);(97.005308,0.00191352);(97.028459,0.00013035);(97.064807,0.09986165);(97.078269,0.00015928);(97.101146,0.00291212);(97.511125,0.00019015);(97.994698,0.00493626);(98.068108,0.01665891);(98.09641,0.00605962);(98.496336,0.00117886);(98.984173,0.00311312);(98.992549,0.00615915);(99.044059,0.00057625);(99.080432,0.00874778);(99.473296,0.00021459);(99.488179,0.05920287);(99.982186,0.00035095);(99.987463,0.00086351);(99.990216,0.01194872);(100.486132,0.0600859);(100.489792,0.00079432);(100.987766,0.00049957);(101.059658,0.00017591);(101.484551,0.01288095);(102.482681,0.00011595);(103.681519,0.00017609);(103.921103,0.00018107);(105.044762,0.0073478);(105.069884,0.01928098);(105.773639,0.00027562);(106.073219,0.00215337);(106.467873,0.00011476);(106.496123,0.00058436);(106.999899,0.0684164);(107.085485,0.31097948);(107.493996,0.00083547);(107.501948,0.0266718);(107.574177,0.00008729);(107.930518,0.00012567);(107.989558,0.00165473);(107.997828,0.07954096);(108.001712,0.00422274);(108.088828,0.07931943);(108.493399,0.19345775);(108.500491,0.00016016);(108.987484,0.00153146);(108.995675,0.05614887);(109.064748,0.01112881);(109.092217,0.00208173);(109.101156,0.08687905);(109.266579,0.0002209);(109.49138,0.19992474);(109.494918,0.00699001);(109.986442,0.00009598);(109.993031,0.00388468);(110.067504,0.00031269);(110.071345,0.00688882);(110.096409,0.00083895);(110.104391,0.01972021);(110.137207,0.00014778);(110.312139,0.00010208);(110.489823,0.05243492);(110.991284,0.00038209);(111.080379,0.0510272);(111.116733,0.0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| |
| LC-MS/MS | LC-ESI-QFT | Positive | high | View Spectrum | (50.266924,0.00019385);(50.969417,0.00025714);(51.023286,0.00085668);(51.779018,0.00013703);(52.018497,0.00223338);(52.478556,0.00023091);(53.002491,0.08739141);(53.038884,0.07601021);(53.506284,0.00012376);(53.592944,0.00027897);(53.997726,0.01867749);(54.005832,0.01240243);(54.042232,0.00633303);(54.704824,0.00020864);(55.018113,0.0171545);(55.054502,0.28639795);(55.687753,0.00026637);(56.02155,0.00016823);(56.049723,0.00035686);(56.056504,0.0003029);(56.057839,0.03296507);(56.750787,0.00025087);(56.834611,0.00021227);(56.948255,0.0003859);(56.965025,0.04276125);(57.033748,0.01073211);(57.070122,0.03344928);(57.071625,0.00016587);(57.178779,0.00013181);(57.93499,0.00096929);(58.036866,0.00015122);(58.065354,0.01827558);(58.073437,0.00213523);(58.988027,0.00149126);(59.049349,0.08426534);(59.664557,0.00025489);(59.93046,0.00212324);(60.052711,0.00566052);(60.481513,0.00031865);(60.957865,0.00203735);(60.966995,0.00011974);(60.982225,0.00013038);(61.010826,0.05230699);(61.015791,0.0001248);(61.590213,0.00019505);(62.01864,0.0163689);(62.054261,0.00024991);(62.680446,0.00019138);(62.990058,0.01127685);(63.137723,0.00012408);(63.655379,0.00011489);(63.997861,0.13192142);(64.58278,0.00016034);(64.985782,0.00019754);(65.038679,0.02642902);(65.993641,0.00184844);(66.042087,0.00100087);(66.04651,0.00809583);(66.498012,0.00025274);(67.05432,0.13698331);(67.303853,0.00013818);(67.989404,0.00328623);(67.993042,0.01192182);(68.05763,0.0169136);(68.99092,0.00202205);(68.997118,0.00024686);(69.033566,0.01319298);(69.06992,0.15795546);(69.486645,0.00861098);(69.610151,0.00014038);(69.781287,0.00046028);(69.858002,0.00013961);(69.970374,0.00028732);(69.989559,0.00036267);(70.065172,0.00251919);(70.073274,0.01767077);(70.484584,0.00157897);(70.80085,0.00013808);(71.049169,0.08586348);(71.061006,0.00015666);(71.422006,0.00024086);(71.799952,0.00014527);(72.052528,0.00766006);(73.06479,0.16224035);(73.075984,0.0014462);(73.700761,0.0004035);(73.796744,0.00039778);(74.068095,0.01935609);(74.553919,0.00014205);(74.975369,0.00776463);(75.374714,0.00013647);(76.572491,0.00022741);(76.927875,0.00056734);(76.998232,0.15150139);(77.038568,0.01082798);(77.497882,0.00466448);(77.500041,0.01804996);(77.740156,0.00039929);(77.987828,0.00199009);(77.996198,0.05223842);(78.000299,0.00147892);(78.008648,0.00276102);(78.041905,0.00054356);(78.491838,0.02492736);(78.496014,0.00016054);(78.992088,0.0003124);(78.994744,0.02225271);(79.021193,0.7431073);(79.054215,0.47178816);(79.213739,0.00012431);(79.489694,0.00570328);(79.778736,0.00015843);(79.951623,0.000452);(80.02049,0.00029312);(80.024532,0.00169537);(80.057533,0.08058517);(80.061705,0.00019699);(80.488252,0.0022751);(80.993174,0.00014914);(81.01702,0.00606247);(81.033544,0.00092335);(81.069877,1.0);(82.073202,0.18578038);(82.424338,0.0002612);(83.049115,0.02885616);(83.060437,0.000425);(83.076534,0.00284285);(83.085472,0.01887027);(84.00608,0.00322985);(84.052448,0.00110243);(84.507649,0.00012974);(85.028425,0.00019797);(85.064797,0.01476224);(86.003522,0.47608756);(86.067897,0.0002939);(86.320281,0.00021221);(86.497578,0.00015151);(86.505462,0.0588093);(87.001458,0.16399583);(87.005645,0.00662843);(87.080406,0.00063555);(87.497074,0.00706125);(87.501445,0.00111146);(87.999995,0.07385555);(88.003098,0.00065911);(88.494872,0.00185435);(88.997819,0.0010936);(89.493533,0.00022177);(89.998547,0.00181038);(90.482996,0.00317937);(90.98448,0.00016107);(91.054216,0.16961408);(91.480834,0.00471977);(92.057534,0.0322345);(92.699935,0.00027118);(93.011355,0.01755423);(93.069851,0.23551863);(93.513078,0.00057176);(94.009214,0.00425395);(94.07323,0.05618115);(94.077148,0.00333623);(95.008803,0.13571846);(95.049126,0.0713243);(95.076619,0.00015666);(95.0855,0.06504683);(95.510737,0.01583587);(95.987336,0.00029235);(96.006727,0.04851797);(96.0103,0.00228971);(96.052413,0.01072575);(96.08076,0.00344979);(96.088841,0.01152516);(96.363257,0.0001229);(96.507211,0.00015234);(97.005281,0.01890595);(97.064809,0.06427611);(97.51163,0.00071808);(97.994673,0.00056986);(98.002988,0.00014241);(98.013354,0.00030363);(98.068128,0.01016437);(98.096366,0.00859599);(98.729968,0.00012607);(98.984151,0.00171668);(98.992387,0.00011978);(99.068984,0.00028723);(99.080368,0.00074217);(99.488214,0.06621164);(99.982312,0.00023978);(99.987345,0.0019583);(99.990095,0.01323825);(100.486146,0.06918444);(100.489867,0.00217429);(100.981786,0.00180033);(100.988057,0.00056135);(101.484571,0.01478101);(101.979481,0.0012364);(102.016703,0.00182669);(104.01384,0.000634);(104.06175,0.00016101);(105.04471,0.03254553);(105.069898,0.04777255);(105.406662,0.00024438);(106.048055,0.00378459);(106.073237,0.01041346);(106.077181,0.00053998);(106.495897,0.00020365);(106.999918,0.01268672);(107.085497,0.16460079);(107.493885,0.00083624);(107.50157,0.00299935);(107.989533,0.00179613);(107.99787,0.01333506);(108.001591,0.00056163);(108.088797,0.04201368);(108.493395,0.18596827);(108.98771,0.00124869);(108.995052,0.0478729);(109.064736,0.02429463);(109.101156,0.0417084);(109.272668,0.00022617);(109.470808,0.00030601);(109.491392,0.19406117);(109.495273,0.00922371);(109.986565,0.0005363);(109.992777,0.00327383);(110.067843,0.00091249);(110.071384,0.00492313);(110.096285,0.00121883);(110.104446,0.00894371);(110.158186,0.00041147);(110.489838,0.04947382);(110.984869,0.0001602);(110.991478,0.000502);(111.080378,0.02567451);(111.487837,0.00155841);(111.656384,0.00014076);(112.083634,0.00462981);(112.111865,0.00140846);(112.488337,0.00137876);(115.053835,0.00012953);(115.50131,0.00374238);(116.005365,0.02330015);(116.499156,0.00564079);(116.506818,0.00935771);(116.965909,0.00033781);(117.003052,0.02568977);(117.007234,0.00022722);(117.069787,0.00114299);(117.498759,0.03267246);(118.001186,0.01133057);(118.496673,0.03395178);(118.500797,0.00096597);(118.998284,0.0001245);(119.060345,0.01378339);(119.085513,0.01270424);(119.367833,0.00013956);(119.495083,0.0080543);(120.063449,0.00132893);(120.08871,0.00326982);(120.093334,0.00404382);(120.999428,0.00016209);(121.315456,0.00036436);(121.926369,0.00015735);(122.060427,0.00020419);(123.375055,0.00015971);(124.663421,0.0003198);(125.504018,0.00017884);(126.008404,0.00054197);(127.198316,0.0001267);(128.308002,0.00022863);(128.656166,0.00013079);(130.982094,0.00050077);(133.100511,0.00020789);(134.874358,0.00047199);(134.91954,0.00061025);(135.116724,0.01937151);(136.120155,0.00452802);(137.095791,0.00017197);(138.037787,0.00036455);(138.566896,0.00014214);(138.879468,0.00013106);(139.725821,0.00016528);(140.274511,0.00029289);(140.984285,0.00510061);(141.069598,0.00226636);(142.077668,0.00847898);(142.979448,0.00042549);(146.828943,0.00011969);(149.2387,0.00038533);(152.930046,0.00016013);(153.070125,0.00093323);(153.127155,0.00301095);(153.604081,0.00014502);(154.122518,0.01454333);(154.129718,0.00098387);(154.158716,0.00036735);(154.22847,0.00025254);(155.085276,0.00137122);(155.214394,0.0002903);(155.447284,0.00027909);(155.961687,0.00033174);(156.138169,0.00152486) | |
| LC-MS/MS | LC-ESI-QFT | Negative | high | View Spectrum | (50.491598,0.00124363);(50.615838,0.00117811);(51.07167,0.00109704);(51.117878,0.001086);(51.659776,0.00114316);(52.45238,0.00113927);(53.1539,0.00110957);(53.596991,0.00113282);(55.017499,0.01488231);(55.552717,0.00111133);(55.782078,0.00196289);(56.874515,0.0012023);(57.033141,0.04585042);(57.514991,0.00123087);(58.125889,0.00104132);(58.149688,0.00111608);(58.193982,0.0011092);(58.196335,0.00099349);(58.421555,0.00104254);(58.726101,0.00115336);(58.76529,0.00102156);(59.012413,0.06515814);(59.353625,0.00110486);(60.356369,0.00091955);(60.677943,0.0010315);(60.82155,0.00109821);(61.635109,0.00119238);(62.660852,0.00107133);(63.575596,0.00109182);(63.757572,0.00112336);(63.956555,0.00111708);(64.222671,0.00126139);(65.038242,0.00284164);(65.37458,0.00112809);(65.494256,0.0010929);(66.860392,0.0010246);(67.017516,0.00975233);(67.233002,0.00112681);(67.841992,0.00106375);(68.1273,0.00096985);(68.179782,0.0010574);(68.361677,0.00126348);(68.662858,0.0012323);(68.996771,0.03253712);(69.033168,0.02202778);(69.61608,0.00115366);(70.338596,0.0011682);(70.661842,0.00109616);(70.787968,0.00118125);(71.012405,0.01731924);(71.048851,0.00455135);(73.028102,0.21614689);(73.509857,0.00113024);(74.97668,0.00101397);(78.957666,0.01846994);(78.984645,0.00130445);(79.053906,0.003183);(79.728124,0.00123749);(79.955916,0.05415776);(80.02525,0.00403689);(80.808113,0.00104465);(80.96381,0.10565465);(81.033175,0.06727114);(81.06956,0.0124746);(81.571614,0.00109862);(82.959614,0.0015208);(83.012406,0.00840665);(83.048854,0.13456023);(83.694296,0.00113927);(85.028135,0.13868421);(86.368643,0.00114857);(88.335594,0.00102159);(88.755627,0.00106582);(92.304099,0.00123036);(92.642272,0.00110868);(93.033219,0.05034699);(93.069546,0.02009624);(93.147772,0.00100985);(93.310641,0.00108122);(93.908692,0.00109035);(94.979447,0.11527096);(95.012419,0.01090104);(95.048866,0.10274049);(95.065978,0.00103167);(96.0205,0.00264195);(96.958801,0.07691782);(96.991612,0.00800643);(97.028055,0.01585316);(97.064504,0.02129003);(97.999491,0.00258206);(98.527767,0.00103721);(99.237173,0.00142781);(99.738352,0.00113346);(100.59046,0.00117267);(101.389247,0.00093274);(107.048798,0.00316483);(107.376256,0.00106124);(108.020276,0.02870292);(108.04411,0.00584136);(108.915087,0.00104683);(109.024188,0.00323177);(109.028113,0.16580123);(109.064577,0.10524875);(109.536085,0.00118253);(109.896128,0.00280435);(109.999622,0.01197662);(110.03194,0.00233295);(111.007529,0.00133851);(111.019256,0.02502768);(111.043804,0.12816651);(111.080207,0.06938821);(111.4737,0.00115347);(113.059452,0.02011337);(116.280715,0.0011686);(117.393117,0.00108754);(119.999932,0.00127755);(120.881745,0.00106863);(120.958953,0.00126316);(120.988205,0.00123705);(122.036045,0.02361919);(122.905572,0.06355488);(122.974384,0.01269615);(123.007326,0.00331589);(123.080386,0.00141306);(124.015066,0.00175936);(125.023092,0.03109811);(125.059548,0.00388006);(125.095919,0.01075047);(125.498569,0.00122157);(129.090457,0.00111111);(130.762623,0.00112655);(131.211476,0.0010545);(133.319917,0.00127784);(134.343048,0.00124134);(135.044114,0.00143299);(135.080246,0.01221299);(136.015343,0.03598506);(136.304899,0.00124002);(136.854998,0.00107474);(137.018597,0.07814396);(137.059663,0.02169435);(137.095986,0.07942832);(137.101079,0.00115167);(138.030974,0.05112053);(138.067338,0.01892881);(139.0389,0.07736183);(143.826862,0.00114508);(145.760376,0.00105182);(147.399227,0.00111921);(150.987581,0.02487425);(151.075191,0.00261555);(151.987193,0.04188915);(152.001111,0.01409954);(152.034152,0.10012331);(152.041556,0.00268068);(152.078026,0.00114654);(152.966911,0.14443358);(152.984784,0.04918042);(152.993178,0.01017199);(153.018141,0.04469833);(153.054525,0.04142105);(153.09088,0.29259205);(153.966471,0.05769466);(154.013584,0.00973161);(154.020485,0.00125269);(154.062689,0.0025584);(154.094232,0.01144669);(154.946164,0.17144203);(154.963767,0.03447068);(154.970758,0.00121787);(155.001182,0.00514897);(155.009444,0.0324997);(155.03377,0.01960217);(155.07034,0.08618776);(155.106601,1.0);(157.201429,0.00126359) | |
| LC-MS/MS | LC-ESI-QFT | Negative | high | View Spectrum | (50.189882,0.00663528);(50.278566,0.00635632);(50.549741,0.00585853);(50.652718,0.00574436);(51.607246,0.00594054);(51.991498,0.00563671);(52.731341,0.0067926);(53.068999,0.00606637);(53.196217,0.00690501);(53.302488,0.00617898);(53.925448,0.00623276);(53.938614,0.00580592);(54.178914,0.0060486);(54.745779,0.00636526);(55.017506,0.11861445);(55.117118,0.00626964);(55.17827,0.00625005);(55.590264,0.00597566);(55.744373,0.00677171);(56.660241,0.00566428);(57.033146,0.19437799);(57.098293,0.00609794);(57.916707,0.00607035);(58.164909,0.00690595);(58.568464,0.00598153);(59.012448,0.45442237);(60.986069,0.00711685);(62.075426,0.00578125);(62.438061,0.00564642);(62.851946,0.0062375);(62.889207,0.00593835);(63.951556,0.00635274);(64.606988,0.00652469);(64.692861,0.00663465);(65.038219,0.06644141);(65.334306,0.00581094);(65.967308,0.00767953);(66.391119,0.0065077);(67.01753,0.0711776);(67.572435,0.00598387);(68.996793,0.10218854);(69.0263,0.00797759);(69.033177,0.14749328);(69.780149,0.00661824);(69.821409,0.00620409);(70.779556,0.0069047);(71.012437,0.04494626);(71.048867,0.01462232);(73.028093,0.53479701);(73.313016,0.00603656);(73.628746,0.00768873);(74.820045,0.00578542);(74.854264,0.00733849);(74.989366,0.01584111);(75.748937,0.00734808);(75.946659,0.00735128);(76.968728,0.0571326);(77.307419,0.00967121);(77.586595,0.00609854);(77.635378,0.00624569);(78.14839,0.00689583);(78.957622,0.13585065);(79.053954,0.02577504);(79.37097,0.00633666);(79.95596,0.6744405);(79.958389,0.00802991);(80.025362,0.0240394);(80.182235,0.00705062);(80.72627,0.00635487);(80.963767,0.64683038);(81.008872,0.00909532);(81.033172,0.35265235);(81.0695,0.04401803);(82.599333,0.0064356);(83.012418,0.05519774);(83.046271,0.00750209);(83.048846,0.57556292);(83.276559,0.00616835);(85.028122,0.42899541);(87.584883,0.0071025);(89.91535,0.00645254);(92.999941,0.05178011);(93.033192,0.21292865);(93.036339,0.00650701);(93.069663,0.02489789);(93.974226,0.00653085);(93.99941,0.01880417);(94.63697,0.00646464);(94.823792,0.00743797);(94.979433,0.62931661);(94.9968,0.00711812);(95.012488,0.03552251);(95.048824,0.45029291);(96.958698,0.52106952);(96.991781,0.00611234);(97.028042,0.03110292);(97.06459,0.03856551);(97.292832,0.006096);(98.982898,0.00866478);(99.044005,0.00787761);(99.958167,0.00630478);(106.416127,0.00693631);(107.048826,0.03320872);(108.020394,0.55068421);(108.043925,0.01498373);(109.02403,0.06212117);(109.028117,0.58067962);(109.064547,0.31308683);(109.658216,0.00662284);(109.999581,0.04866049);(110.03218,0.00704705);(110.035919,0.01741786);(110.504527,0.00661569);(111.007177,0.00795262);(111.019106,0.04434879);(111.043783,0.16692646);(111.080145,0.02279281);(111.804162,0.00671756);(112.038653,0.00644028);(112.799175,0.00613628);(113.05948,0.02359449);(115.637057,0.00789572);(115.952469,0.006944);(118.082529,0.00713549);(118.08861,0.0076332);(118.520715,0.00668277);(122.035997,0.29427549);(122.905553,0.346119);(122.974217,0.01361336);(123.007549,0.03069927);(125.023153,0.17901382);(135.080785,0.0087867);(136.015351,0.01307107);(136.972716,0.00668269);(137.018614,0.27625886);(137.059744,0.02044212);(137.096061,0.02328256);(138.030942,0.13310721);(138.26179,0.00940115);(139.038785,0.17972435);(139.890473,0.00692118);(142.025885,0.00714744);(150.987808,0.00833763);(151.696776,0.00744152);(151.986952,0.00854208);(152.033955,0.11495837);(152.966937,0.95085749);(152.984054,0.01467104);(153.021793,0.00639987);(153.054703,0.00719591);(153.090865,0.57166964);(153.966331,0.41019859);(154.71871,0.00612778);(154.946182,1.0);(154.963702,0.266737);(154.970829,0.00673822);(155.106555,0.53081385);(157.747394,0.00639733) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (41.03912516,0.3808131165);(43.01838972,0.4294975113);(43.05477522,0.4743783814);(45.03403978,1.049865499);(53.03912516,0.6289671734);(55.05477522,0.4461194455);(57.07042529,0.6055341621);(67.05477522,1.169565122);(69.03403978,0.3867571617);(69.07042529,1.998645293);(71.04968984,0.6472327345);(71.08607535,0.4096068191);(81.07042529,1.047901508);(83.08607535,0.8676977074);(85.06533991,0.931592704);(85.10172542,0.3996569255);(93.07042529,0.9164846791);(95.08607535,0.947894521);(97.10172542,0.6995347766);(99.08098997,0.8953959974);(109.1017254,5.393234443);(111.08099,2.985663192);(111.1173755,4.390658291);(113.09664,2.73577729);(113.1330255,0.82303041);(115.1122901,0.7155708907);(121.1017254,0.4617054837);(123.1173755,2.136950214);(125.1330255,0.756330495);(137.1330255,32.67923739);(155.1435902,31.58870066) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,1.643712801);(43.01838972,1.688707245);(45.03403978,1.241253669);(51.0234751,2.505251704);(53.03912516,2.17764267);(55.05477522,1.133262111);(57.07042529,1.832155707);(67.05477522,4.93704637);(69.03403978,1.541077805);(69.07042529,7.007097784);(71.04968984,0.9654825896);(79.05477522,2.180773181);(81.07042529,5.607819518);(83.04968984,1.862513285);(83.08607535,3.093688915);(85.06533991,2.525236371);(93.07042529,1.920138815);(95.08607535,1.067960851);(97.10172542,1.201721412);(99.08098997,2.294646833);(109.1017254,7.020773227);(111.08099,1.353563162);(111.1173755,1.883007748);(113.09664,1.044142501);(113.1330255,1.524618134);(115.1122901,1.543426826);(121.1017254,1.450642542);(123.1173755,1.920117037);(125.1330255,1.052018757);(137.1330255,22.88742961);(155.1435902,9.893070824) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,6.673005423);(43.01838972,0.4632504014);(43.05477522,1.230232659);(51.0234751,8.26742758);(53.03912516,13.87415993);(55.05477522,6.237884309);(57.07042529,3.187111883);(59.08607535,0.5461566906);(65.03912516,0.6076419294);(67.01838972,0.5637860952);(67.05477522,14.52379137);(69.03403978,2.58911239);(69.07042529,9.662033743);(71.04968984,1.343667097);(71.08607535,1.24302873);(73.10172542,0.4600220673);(79.05477522,2.460323508);(81.07042529,5.549516995);(83.04968984,1.709960456);(83.08607535,2.216026785);(85.06533991,1.0723961);(85.10172542,0.6465698211);(93.07042529,2.342646543);(95.08607535,1.822807498);(99.08098997,0.4958221826);(107.0860754,1.293529844);(109.1017254,2.313835373);(111.1173755,1.253964183);(121.1017254,3.044360241);(123.1173755,0.7264388369);(137.1330255,1.579489337) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,1.019426096);(29.00273965,0.1382328294);(31.01838972,0.1393910306);(39.0234751,0.0188152254);(41.00273965,0.0440305355);(41.03912516,0.0690462204);(43.01838972,0.2070363591);(45.03403978,0.1109846797);(53.03912516,0.0243841559);(55.05477522,0.1078152977);(67.05477522,0.0508186419);(69.03403978,0.0252552139);(69.07042529,0.0826514332);(71.04968984,0.080397186);(81.07042529,0.0791264739);(83.08607535,0.0487678353);(85.06533991,0.0638724457);(95.08607535,0.0192337074);(97.06533991,0.0217430246);(107.0860754,0.4544837164);(109.0653399,0.1875992715);(109.1017254,0.4633956232);(111.08099,0.2381143371);(111.1173755,0.2591397571);(113.09664,0.3121721954);(119.0860754,0.0789790434);(121.1017254,1.003819158);(123.1173755,23.02873402);(135.1173755,8.979720463);(137.09664,0.1446392607);(153.1279402,62.49817477) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,2.050030462);(29.00273965,0.2899379955);(31.01838972,0.1874293078);(39.0234751,0.1335348355);(41.00273965,0.8928031724);(41.03912516,0.2161700578);(43.01838972,1.5044577);(45.03403978,0.7708131233);(55.05477522,0.5447639042);(67.05477522,0.3788638832);(69.07042529,0.3098516643);(71.04968984,0.1307190148);(79.05477522,0.1062749435);(81.07042529,0.5906477884);(83.04968984,0.1014379664);(83.08607535,0.2178175756);(85.06533991,0.1760863399);(93.07042529,0.1052938862);(95.08607535,0.1284140621);(107.0860754,0.8685895369);(109.0653399,0.3623273552);(109.1017254,1.189831948);(111.08099,0.8740518184);(111.1173755,1.016486955);(113.09664,0.9123419764);(119.0860754,0.2152597349);(121.1017254,2.560544932);(123.1173755,37.21265812);(135.1173755,14.44194015);(137.09664,0.2709024542);(153.1279402,31.23971734) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (17.00273965,1.20064667);(29.00273965,1.682562479);(41.00273965,3.954958354);(41.03912516,1.295652486);(43.01838972,8.729368677);(45.03403978,2.817501033);(51.0234751,0.9232032147);(53.03912516,2.159470408);(55.05477522,6.980882424);(65.03912516,2.007784158);(67.05477522,5.255691251);(69.07042529,1.771766001);(79.05477522,1.518512632);(81.03403978,1.415074131);(81.07042529,1.655305073);(83.04968984,0.8556463835);(83.08607535,1.288080353);(85.06533991,1.115524479);(93.07042529,1.896793382);(95.08607535,3.036859448);(105.0704253,1.418518618);(107.0860754,8.432331968);(109.1017254,4.246324679);(111.1173755,3.692806694);(119.0860754,5.665521366);(121.0653399,1.146390281);(121.1017254,2.593513928);(123.1173755,8.980881154);(135.1173755,6.167667474);(137.09664,3.249936974);(153.1279402,2.844823826) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (55.05423,50.91);(55.05423,50.91);(67.05423,18.47);(67.05423,18.47);(69.06988,52.59);(69.06988,52.59);(81.06988,100.0);(81.06988,100.0);(83.08553,28.03);(99.08044,14.6);(109.10118,10.66);(111.11683,31.92);(137.13248,11.68) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (39.02293,12.86);(41.03858,57.62);(43.05423,12.43);(55.05423,74.37);(55.05423,74.37);(67.05423,26.68);(67.05423,26.68);(69.06988,52.61);(69.06988,52.61);(79.05423,12.77);(79.05423,12.77);(81.06988,100.0);(81.06988,100.0);(83.08553,73.74);(95.08553,20.54);(95.08553,20.54);(95.08553,20.54) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,50.51);(41.03858,100.0);(43.05423,25.47);(55.05423,42.33);(55.05423,42.33);(67.05423,55.79);(67.05423,55.79);(69.06988,35.2);(69.06988,35.2);(79.05423,35.69);(79.05423,35.69);(81.06988,29.06);(81.06988,29.06);(93.06988,28.35);(93.06988,28.35);(93.06988,28.35) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (135.11792,19.45);(153.12849,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (107.08662,51.63);(109.10227,23.25);(121.10227,84.62);(123.11792,100.0);(135.11792,48.99);(153.12849,67.84) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (43.01894,40.01);(51.02402,15.42);(63.02402,91.13);(65.00329,23.68);(65.03967,100.0);(65.03967,100.0);(67.01894,29.75);(67.05532,39.79);(67.05532,39.79);(69.03459,20.77);(69.07097,14.44);(69.07097,14.44);(79.05532,79.79);(79.05532,79.79);(81.07097,22.6);(93.07097,14.6);(93.07097,14.6);(93.07097,14.6);(95.08662,56.13);(95.08662,56.13);(95.08662,56.13);(105.07097,18.0);(107.08662,13.95);(109.10227,27.16);(111.11792,22.28);(119.08662,20.69);(119.08662,20.69);(119.08662,20.69) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Grape | Fruit, Berries | Publications | Show | |
| Grape wine | Beverages, Alcoholic | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available